1-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetyl)piperidin-4-one

• ChemBase ID: 219513
• Molecular Formular: C23H27NO6
• Molecular Mass: 413.46358
• Monoisotopic Mass: 413.18383759
• SMILES: c1(c(c2c(oc1=O)c1c(OC(CC1)(C)C)cc2OC)C)CC(=O)N1CCC(=O)CC1
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)N1CCC(=O)CC1)c(=O)o2
• InChI: InChI=1S/C23H27NO6/c1-13-16(11-19(26)24-9-6-14(25)7-10-24)22(27)29-21-15-5-8-23(2,3)30-17(15)12-18(28-4)20(13)21/h12H,5-11H2,1-4H3
• InChIKey: JYWVHZNOXRUXKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetyl)piperidin-4-one
• IUPAC Traditional name: 1-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetyl)piperidin-4-one

Database IDs

• PubChem SID: 164275423
• PubChem CID: 16409416

CALCULATED PROPERTIES

• Acid pKa: 14.652696
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0922706
• LogD (pH = 7.4): 2.0922709
• Log P: 2.0922709
• Molar Refractivity: 110.4391 cm^3
• Polarizability: 42.624226 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds